(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride

C16H33Cl2N3O2 — CID 119886581

IUPAC(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O2.2ClH/c1-13(2)11-15(17)16(20)19-7-5-18(6-8-19)12-14-3-9-21-10-4-14;;/h13-15H,3-12,17H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyAGNXQKBDJXYAFS-CKUXDGONSA-N
MW370.37 g/mol
LogP1.77
Rot. Bonds5

About (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride

(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119886581) has the molecular formula C16H33Cl2N3O2 and a molecular weight of 370.37 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
PubChem CID119886581
Molecular FormulaC16H33Cl2N3O2
Molecular Weight370.37 g/mol
Exact Mass369.19
IUPAC Name(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCN(CC2CCOCC2)CC1.Cl.Cl
InChIInChI=1S/C16H31N3O2.2ClH/c1-13(2)11-15(17)16(20)19-7-5-18(6-8-19)12-14-3-9-21-10-4-14;;/h13-15H,3-12,17H2,1-2H3;2*1H/t15-;;/m0../s1
InChIKeyAGNXQKBDJXYAFS-CKUXDGONSA-N
XLogP1.77
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897523
(2S)-2-amino-4-methyl-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119834293
2-methyl-3-(methylamino)-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119886551
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
2-amino-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798264
3-amino-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119897543
(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
CID 119867618
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-methylpentan-1-one;dihydrochloride
CID 119852066
2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]-N-cyclohexyl-N-methylacetamide;dihydrochloride
CID 119876752
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
3-amino-1-[4-(cyclohexylmethyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502799
2-methyl-3-(methylamino)-1-[4-(oxolan-3-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119897533

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride (CID 119886581) is (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCN(CC2CCOCC2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is AGNXQKBDJXYAFS-CKUXDGONSA-N. The full InChI is InChI=1S/C16H31N3O2.2ClH/c1-13(2)11-15(17)16(20)19-7-5-18(6-8-19)12-14-3-9-21-10-4-14;;/h13-15H,3-12,17H2,1-2H3;2*1H/t15-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride?
(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 370.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119886581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).